NMR and MO Studies on the Molecular Structure of a Fluoranthene-Benzene Complex

Autor:	Michio Kobayashi, Toshihiko Hoshi, Kyoko Nakada, Miki Hasegawa, Shigendo Enomoto, Taro Tamura, Ken-ichi Kumagai
Rok vydání:	2004
Předmět:	Fluoranthene Cyclohexane General Chemistry chemistry.chemical_compound Crystallography symbols.namesake chemistry Computational chemistry Ab initio quantum chemistry methods symbols Proton NMR Molecule Moiety van der Waals force Benzene
Zdroj:	Monatshefte f�r Chemie / Chemical Monthly. 135:471-481
ISSN:	1434-4475 0026-9247
DOI:	10.1007/s00706-003-0149-3
Popis:	Fluoranthene (FA) forms a 1:1 van der Waals complex with benzene in cyclohexane. The 1H NMR spectrum of this complex shows that the FA moiety in the complex state has five kinds of hydrogen atoms and that the 1H NMR peaks assigned to the protons attached to the naphthalene skeleton are largely shifted to higher magnetic field on complex formation with benzene. These observations indicate that the complex takes the structure of CS symmetry, in which the benzene molecule mainly interacts with the π electronic system localized on the naphthalene moiety of FA. The present ab initio calculations reproduce well the 1H NMR spectral shifts mentioned above and the experimentally predicted CS structure of the complex. According to the PPP calculations for the electronic absorption spectral changes on the complex formation, the FA-benzene complex is considered to take a sandwich type structure.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::36b20581ba3fe35ec71fa0e4213efc05 https://doi.org/10.1007/s00706-003-0149-3 Zobrazit plný text záznamu Full text from SpringerLink